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State	Conformation	minimum conformation	conformer description	state description
1	1	no	CS	²A^'
1	2	yes	C2V	²B₁

	hartrees
Energy at 0K	-499.482002
Energy at 298.15K
HF Energy	-499.482002
Nuclear repulsion energy	45.287930

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A'	3121	3077	9.58	116.37	0.11	0.20
2	A'	1381	1362	9.79	1.71	0.70	0.82
3	A'	816	804	31.27	8.49	0.23	0.37
4	A'	143	141	67.53	0.01	0.75	0.86
5	A"	3270	3225	0.57	51.77	0.75	0.86
6	A"	979	965	0.10	2.60	0.75	0.86

Atom	x (Å)	y (Å)	z (Å)
C1	-0.000	1.119	0.000
Cl2	-0.000	-0.586	0.000
H3	0.000	1.621	0.957
H4	0.000	1.621	-0.957

	C1	Cl2	H3	H4
C1		1.7053	1.0801	1.0801
Cl2	1.7053		2.4053	2.4053
H3	1.0801	2.4053		1.9131
H4	1.0801	2.4053	1.9131

All results from a given calculation for (chloromethyl radical)

using model chemistry: B97D3/cc-pVTZ

States and conformations

Conformer 1 (CS)

Conformer 2 (C2V)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)	Raman Act (Å⁴/u)	Dep P	Dep U
1	A₁	3120	3076	9.59	116.45	0.11	0.20
2	A₁	1381	1362	9.81
3	A₁	816	805	31.25
4	B₁	147	145	67.51
5	B₂	3270	3224	0.59
6	B₂	979	965	0.10

Atom	y (Å)	z (Å)
C1	0.000	-1.119
Cl2	0.000	0.586
H3	0.956	-1.621
H4	-0.956	-1.621

	C1	Cl2	H3	H4
C1		1.7052	1.0802	1.0802
Cl2	1.7052		2.4056	2.4056
H3	1.0802	2.4056		1.9128
H4	1.0802	2.4056	1.9128

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Br2	C1	H3	117.671		Br2	C1	H4	117.671
H3	C1	H4	124.658

Number	Element	Mulliken
1	C	-0.245
2	Cl	-0.039
3	H	0.142
4	H	0.142

	x	y	z	Total
	0.001	1.015	0.000	1.015
CHELPG
AIM
ESP

<r²>	32.074
(<r²>)^1/2	5.663